ethyl 2-[(E)-[2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C31H30ClN3O5S — CID 135458239

About ethyl 2-[(E)-[2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(E)-[2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 135458239) has the molecular formula C31H30ClN3O5S and a molecular weight of 592.12 g/mol. Its IUPAC name is ethyl 2-[(E)-[2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(E)-[2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 135458239
• Molecular Formula: C31H30ClN3O5S
• Molecular Weight: 592.12 g/mol
• Exact Mass: 591.16
• IUPAC Name: ethyl 2-[(E)-[2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(/N=C/c2c(O)n(-c3cc(Cl)ccc3N3CCOCC3)c(=O)c3ccccc23)sc2c1CCCC2
• InChI: InChI=1S/C31H30ClN3O5S/c1-2-40-31(38)27-22-9-5-6-10-26(22)41-28(27)33-18-23-20-7-3-4-8-21(20)29(36)35(30(23)37)25-17-19(32)11-12-24(25)34-13-15-39-16-14-34/h3-4,7-8,11-12,17-18,37H,2,5-6,9-10,13-16H2,1H3/b33-18+
• InChIKey: HWWJWJCZFBQLNZ-DPNNOFEESA-N
• XLogP: 6.05
• TPSA: 93.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.12
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-[2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[(E)-[2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 135458239) is ethyl 2-[(E)-[2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[(E)-[2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[(E)-[2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(/N=C/c2c(O)n(-c3cc(Cl)ccc3N3CCOCC3)c(=O)c3ccccc23)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[(E)-[2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is HWWJWJCZFBQLNZ-DPNNOFEESA-N. The full InChI is InChI=1S/C31H30ClN3O5S/c1-2-40-31(38)27-22-9-5-6-10-26(22)41-28(27)33-18-23-20-7-3-4-8-21(20)29(36)35(30(23)37)25-17-19(32)11-12-24(25)34-13-15-39-16-14-34/h3-4,7-8,11-12,17-18,37H,2,5-6,9-10,13-16H2,1H3/b33-18+.

What are the key properties of ethyl 2-[(E)-[2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[(E)-[2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 592.12 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(E)-[2-(5-chloro-2-morpholin-4-ylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 135458239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).